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62-99-7 molecular structure
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(2R,8R,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 131758
Molecular Formular: C19H28O3
Molecular Mass: 304.42382
Monoisotopic Mass: 304.20384476
SMILES and InChIs

SMILES:
C[C@]12CCC3C(C1CC[C@@H]2O)C[C@H](C1=CC(=O)CC[C@]31C)O
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@H](O)CC1C2CC[C@]2(C1CC[C@@H]2O)C)C
InChI:
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12?,13?,14?,16-,17+,18-,19+/m1/s1
InChIKey:
XSEGWEUVSZRCBC-LYHOAZQISA-N

Cite this record

CBID:131758 http://www.chembase.cn/molecule-131758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,8R,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(2R,8R,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
4-Androstene-6β,17β-diol-3-one
6β, 17β,-Dihydroxyandrost-4-en-3-one
6β-Hydroxytestosterone
CAS Number
62-99-7
MDL Number
MFCD00171612
PubChem SID
24895541
162226035
24900687
PubChem CID
16219473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.545773  H Acceptors
H Donor LogD (pH = 5.5) 2.134612 
LogD (pH = 7.4) 2.134612  Log P 2.1346123 
Molar Refractivity 85.9453 cm3 Polarizability 33.878315 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white to off-white expand Show data source
Melting Point
≥205 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
61-40 expand Show data source
Safety Statements
22-36/37/39 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H351-H360 expand Show data source
GHS Precautionary statements
P201-P281-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H28O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H2898 external link
Biochem/physiol Actions
6β-Hydroxytestosterone is a CYP3A4 metabolite; androgenic.
Sigma Aldrich - UC282 external link
Biochem/physiol Actions
6β-Hydroxytestosterone is a CYP3A4 metabolite; androgenic.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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